CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187639 (2529562)

Formula C₂₁H₂₂N₄O₄

MW 394.43

InChIKey MVTZLBAPWRBREL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.5099

PSA 105.56

MR 107.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.61846

PM7_Total_Energy_ev -4800.74553

PM7_Electronic_Energy_ev -41911.85057

PM7_Dipole_Debye 5.34993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 370.67

PM7_COSMO_Volue_cubic_ang 458.04

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.491048080638928

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(1-methylindol-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol

SMILES c1cc2ccn(c2c(c1)c3cn(c4c3c(ncn4)C)C5C(C(C(O5)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc2c1n(C)cc2

InChI 1/C21H22N4O4/c1-11-16-14(13-5-3-4-12-6-7-24(2)17(12)13)8-25(20(16)23-10-22-11)21-19(28)18(27)15(9-26)29-21/h3-8,10,15,18-19,21,26-28H,9H2,1-2H3

InChI_3D 1S/C21H22N4O4/c1-11-16-14(13-5-3-4-12-6-7-24(2)17(12)13)8-25(20(16)23-10-22-11)21-19(28)18(27)15(9-26)29-21/h3-8,10,15,18-19,21,26-28H,9H2,1-2H3/t15-,18-,19-,21-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,21,7,13,8,10,11,17,9,12,15,16,14,18,22,23,24,25,29,27,28,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2s4;;d3;d6s9s10;d8s10;d9;s9;;s15;s15;s16;s13;;s17;d7s13;s7d14;s5s12s20;s6s14s18;s17s18;s15;s16;s21;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;s29;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.6828,3.8556,0;-1.287,5.3487,0;1.736,-.0012,0;.0532,3.8556,0;.868,1.5138,0;.868,3.2638,0;1.736,1.0058,0;-.9293,3.6408,0;.3644,4.8134,0;2.2964,7.209,0;2.7027,6.2937,0;1.3021,7.1029,0;1.9593,5.6225,0;-1.2383,2.6898,0;3.0028,2.268,0;-.4379,7.2901,0;-1.5978,4.3921,0;-.3076,5.5539,0;2.6938,1.3169,0;1.3716,4.8134,0;1.0897,6.1253,0;3.9608,7.7495,0;3.7322,4.8784,0;-1.4322,7.3971,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.1583,3.701,0;-1.621,5.7207,0;2.1921,7.698,0;3.1358,6.5435,0;1.3023,7.6029,0;2.3311,5.2882,0;-1.7138,2.8443,0;-.7628,2.5352,0;-1.3928,2.2142,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.3844,7.7873,0;-.4914,6.793,0;4.0648,8.2385,0;4.2294,4.931,0;-1.6344,7.8544,0;

Duplicates CHEMBL5187639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.sdf

Formula	C₂₁H₂₂N₄O₄
MW	394.43
InChIKey	MVTZLBAPWRBREL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.5099
PSA	105.56
MR	107.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.61846
PM7_Total_Energy_ev	-4800.74553
PM7_Electronic_Energy_ev	-41911.85057
PM7_Dipole_Debye	5.34993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	370.67
PM7_COSMO_Volue_cubic_ang	458.04
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.491048080638928
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(1-methylindol-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1cc2ccn(c2c(c1)c3cn(c4c3c(ncn4)C)C5C(C(C(O5)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc2c1n(C)cc2
InChI	1/C21H22N4O4/c1-11-16-14(13-5-3-4-12-6-7-24(2)17(12)13)8-25(20(16)23-10-22-11)21-19(28)18(27)15(9-26)29-21/h3-8,10,15,18-19,21,26-28H,9H2,1-2H3
InChI_3D	1S/C21H22N4O4/c1-11-16-14(13-5-3-4-12-6-7-24(2)17(12)13)8-25(20(16)23-10-22-11)21-19(28)18(27)15(9-26)29-21/h3-8,10,15,18-19,21,26-28H,9H2,1-2H3/t15-,18-,19-,21-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,21,7,13,8,10,11,17,9,12,15,16,14,18,22,23,24,25,29,27,28,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2s4;;d3;d6s9s10;d8s10;d9;s9;;s15;s15;s16;s13;;s17;d7s13;s7d14;s5s12s20;s6s14s18;s17s18;s15;s16;s21;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;s29;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.6828,3.8556,0;-1.287,5.3487,0;1.736,-.0012,0;.0532,3.8556,0;.868,1.5138,0;.868,3.2638,0;1.736,1.0058,0;-.9293,3.6408,0;.3644,4.8134,0;2.2964,7.209,0;2.7027,6.2937,0;1.3021,7.1029,0;1.9593,5.6225,0;-1.2383,2.6898,0;3.0028,2.268,0;-.4379,7.2901,0;-1.5978,4.3921,0;-.3076,5.5539,0;2.6938,1.3169,0;1.3716,4.8134,0;1.0897,6.1253,0;3.9608,7.7495,0;3.7322,4.8784,0;-1.4322,7.3971,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.1583,3.701,0;-1.621,5.7207,0;2.1921,7.698,0;3.1358,6.5435,0;1.3023,7.6029,0;2.3311,5.2882,0;-1.7138,2.8443,0;-.7628,2.5352,0;-1.3928,2.2142,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.3844,7.7873,0;-.4914,6.793,0;4.0648,8.2385,0;4.2294,4.931,0;-1.6344,7.8544,0;
Duplicates	CHEMBL5187639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187639.sdf